PRISM at Discovery Park

"Small Length and Time Scale Modeling for Real-World Interface Design"

February 4 @ 3:00 PM - 4:00 PM - Birck 1001

Abstract

Research and development of mechanical components with moving interfaces requires being able to predict how operating conditions will affect the interfacial materials. This is typically done using empirical formulae fit to experimental data. Although extensive experimental studies have enabled highly accurate parameters for these models, they are limited in that, for each interface to be studied, more experiments must be performed. Further, most empirical models cannot be used for design of previously undefined materials. An approach to addressing this issue is interface characterization using physics-based simulations. One example, and the focus on this talk, is molecular dynamics simulation – a computational “experiment” where an atomic-scale system is defined, allowed to evolve according to Newton’s second law, and then observations are made based on its evolution. Once validated, this model becomes a powerful predictive tool for cases where no experimental data is available. Perhaps more significantly, the flexibility of molecular dynamics for modifying atomic structure may enable application-specific interface design.